ID: ALA4851194

Max Phase: Preclinical

Molecular Formula: C43H51N4O7PS

Molecular Weight: 798.94

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)OC(=O)[C@H](Cc1ccccc1)NP(=O)(COCCc1nc(N)sc1-c1ccccc1OCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)OC(C)C

Standard InChI:  InChI=1S/C43H51N4O7PS/c1-30(2)53-41(48)37(26-32-16-8-5-9-17-32)46-55(50,47-38(42(49)54-31(3)4)27-33-18-10-6-11-19-33)29-51-25-24-36-40(56-43(44)45-36)35-22-14-15-23-39(35)52-28-34-20-12-7-13-21-34/h5-23,30-31,37-38H,24-29H2,1-4H3,(H2,44,45)(H2,46,47,50)/t37-,38-/m0/s1

Standard InChI Key:  NAWMKELKXPIWDT-UWXQCODUSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 798.94

Molecular Weight (Monoisotopic): 798.3216

AlogP: 7.99

#Rotatable Bonds: 21

Polar Surface Area: 151.10

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.52

CX Basic pKa: 4.38

CX LogP: 7.51

CX LogD: 7.51

Aromatic Rings: 5

Heavy Atoms: 56

QED Weighted: 0.04

Np Likeness Score: -0.26

References

1. Břehová P, Chaloupecká E, Česnek M, Skácel J, Dračínský M, Tloušťová E, Mertlíková-Kaiserová H, Soto-Velasquez MP, Watts VJ, Janeba Z..  (2021)  Acyclic nucleoside phosphonates with 2-aminothiazole base as inhibitors of bacterial and mammalian adenylate cyclases.,  222  [PMID:34102377] [10.1016/j.ejmech.2021.113581]

Source

Source(1):

• Scientific Literature